5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid

C13H16F2O3 — CID 28931296

IUPAC5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
SMILESCCOc1ccc(C(F)(F)CCCC(=O)O)cc1
InChIInChI=1S/C13H16F2O3/c1-2-18-11-7-5-10(6-8-11)13(14,15)9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H,16,17)
InChIKeyIDHYHMLHOLGKLJ-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.43
Rot. Bonds7

About 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid

5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid (PubChem CID 28931296) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
PubChem CID28931296
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
SMILESCCOc1ccc(C(F)(F)CCCC(=O)O)cc1
InChIInChI=1S/C13H16F2O3/c1-2-18-11-7-5-10(6-8-11)13(14,15)9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H,16,17)
InChIKeyIDHYHMLHOLGKLJ-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933153
6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66258604
4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid
CID 116838445
heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)
CID 171926387
5-(4-cyclohexylphenyl)-5,5-difluoropentanoic acid
CID 28931302
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
4-(4-ethoxyphenyl)heptan-4-ol
CID 114865928
3-[dichloro-(4-ethoxyphenyl)-λ4-tellanyl]propanoic acid
CID 4061203
3-(4-ethoxyphenyl)-2-ethyl-3-hydroxybutanoic acid
CID 55139482
3-(4-ethoxyphenyl)pentan-3-ol
CID 62788135
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid (CID 28931296) is 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid is CCOc1ccc(C(F)(F)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid?
The InChIKey is IDHYHMLHOLGKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-18-11-7-5-10(6-8-11)13(14,15)9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H,16,17).
What are the key properties of 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid?
5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid is sourced from PubChem (CID 28931296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).